N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

C100H100BrF3N16O10 — CID 158905835

About N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 158905835) has the molecular formula C100H100BrF3N16O10 and a molecular weight of 1822.90 g/mol. Its IUPAC name is N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• PubChem CID: 158905835
• Molecular Formula: C100H100BrF3N16O10
• Molecular Weight: 1822.90 g/mol
• Exact Mass: 1820.69
• IUPAC Name: N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• SMILES: CCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@@H]2NC(=O)c2cccc(C)c2)cc1OC.Cc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C(C)C)cc2)c1.Cc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(F)c(Br)c2)c1.Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(C)(F)F)cc1)[C@@H](NC(=O)c1ccccc1)C(=O)N2
• InChI: InChI=1S/C28H24F2N4O2.C25H28N4O4.C25H28N4O2.C22H20BrFN4O2/c1-17-22-23(18-13-15-20(16-14-18)28(2,29)30)24(31-26(35)19-9-5-3-6-10-19)27(36)32-25(22)34(33-17)21-11-7-4-8-12-21;1-6-33-18-11-10-16(13-19(18)32-5)21-20-15(3)28-29(4)23(20)27-25(31)22(21)26-24(30)17-9-7-8-14(2)12-17;1-14(2)17-9-11-18(12-10-17)21-20-16(4)28-29(5)23(20)27-25(31)22(21)26-24(30)19-8-6-7-15(3)13-19;1-11-5-4-6-14(9-11)21(29)25-19-18(13-7-8-16(24)15(23)10-13)17-12(2)27-28(3)20(17)26-22(19)30/h3-16,23-24H,1-2H3,(H,31,35)(H,32,36);7-13,21-22H,6H2,1-5H3,(H,26,30)(H,27,31);6-14,21-22H,1-5H3,(H,26,30)(H,27,31);4-10,18-19H,1-3H3,(H,25,29)(H,26,30)/t23-,24-;2*21-,22-;18-,19-/m1111/s1
• InChIKey: JGAMPJNPLKTUAT-FIJXGXACSA-N
• XLogP: 16.37
• TPSA: 322.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1822.90
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The IUPAC name of N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 158905835) is N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The canonical SMILES for N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is CCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@@H]2NC(=O)c2cccc(C)c2)cc1OC.Cc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C(C)C)cc2)c1.Cc1cccc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(F)c(Br)c2)c1.Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(C)(F)F)cc1)[C@@H](NC(=O)c1ccccc1)C(=O)N2.

What is the InChIKey of N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The InChIKey is JGAMPJNPLKTUAT-FIJXGXACSA-N. The full InChI is InChI=1S/C28H24F2N4O2.C25H28N4O4.C25H28N4O2.C22H20BrFN4O2/c1-17-22-23(18-13-15-20(16-14-18)28(2,29)30)24(31-26(35)19-9-5-3-6-10-19)27(36)32-25(22)34(33-17)21-11-7-4-8-12-21;1-6-33-18-11-10-16(13-19(18)32-5)21-20-15(3)28-29(4)23(20)27-25(31)22(21)26-24(30)17-9-7-8-14(2)12-17;1-14(2)17-9-11-18(12-10-17)21-20-16(4)28-29(5)23(20)27-25(31)22(21)26-24(30)19-8-6-7-15(3)13-19;1-11-5-4-6-14(9-11)21(29)25-19-18(13-7-8-16(24)15(23)10-13)17-12(2)27-28(3)20(17)26-22(19)30/h3-16,23-24H,1-2H3,(H,31,35)(H,32,36);7-13,21-22H,6H2,1-5H3,(H,26,30)(H,27,31);6-14,21-22H,1-5H3,(H,26,30)(H,27,31);4-10,18-19H,1-3H3,(H,25,29)(H,26,30)/t23-,24-;2*21-,22-;18-,19-/m1111/s1.

What are the key properties of N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 1822.90 g/mol, XLogP of 16.37, 18 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5R)-4-(3-bromo-4-fluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-[4-(1,1-difluoroethyl)phenyl]-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4R,5R)-1,3-dimethyl-6-oxo-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4R,5R)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 158905835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).